Information card for entry 4001954

Structure parameters

• Common name: 11008a
• Formula: C48 H34 F6
• Calculated formula: C48 H34 F6
• SMILES: Cc1cc(C)cc(c1)c1c2c(c3ccc(cc3)C(F)(F)F)c3ccccc3c(c2c(c2c1cccc2)c1cc(C)cc(c1)C)c1ccc(cc1)C(F)(F)F
• Title of publication: Rubrene-Based Single-Crystal Organic Semiconductors: Synthesis, Electronic Structure, and Charge-Transport Properties
• Authors of publication: McGarry, Kathryn A.; Xie, Wei; Sutton, Christopher; Risko, Chad; Wu, Yanfei; Young, Victor G.; Brédas, Jean-Luc; Frisbie, C. Daniel; Douglas, Christopher J.
• Journal of publication: Chemistry of Materials
• Year of publication: 2013
• Journal volume: 25
• Journal issue: 11
• Pages of publication: 2254
• a: 7.5317 ± 0.001 Å
• b: 14.634 ± 0.002 Å
• c: 32.424 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3573.7 ± 0.8 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 57
• Hermann-Mauguin space group symbol: P b c m
• Hall space group symbol: -P 2c 2b
• Residual factor for all reflections: 0.0976
• Residual factor for significantly intense reflections: 0.0761
• Weighted residual factors for significantly intense reflections: 0.2043
• Weighted residual factors for all reflections included in the refinement: 0.2221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No